4-(adamantane-2-carbonyloxy)benzoic acid

C18H20O4 — CID 90679188

IUPAC4-(adamantane-2-carbonyloxy)benzoic acid
SMILESO=C(O)c1ccc(OC(=O)C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C18H20O4/c19-17(20)12-1-3-15(4-2-12)22-18(21)16-13-6-10-5-11(8-13)9-14(16)7-10/h1-4,10-11,13-14,16H,5-9H2,(H,19,20)
InChIKeySFDKQTYWVPMPSI-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.36
Rot. Bonds3

About 4-(adamantane-2-carbonyloxy)benzoic acid

4-(adamantane-2-carbonyloxy)benzoic acid (PubChem CID 90679188) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-(adamantane-2-carbonyloxy)benzoic acid.

Molecular Properties

Compound Name4-(adamantane-2-carbonyloxy)benzoic acid
PubChem CID90679188
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name4-(adamantane-2-carbonyloxy)benzoic acid
SMILESO=C(O)c1ccc(OC(=O)C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C18H20O4/c19-17(20)12-1-3-15(4-2-12)22-18(21)16-13-6-10-5-11(8-13)9-14(16)7-10/h1-4,10-11,13-14,16H,5-9H2,(H,19,20)
InChIKeySFDKQTYWVPMPSI-UHFFFAOYSA-N
XLogP3.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(adamantane-2-carbonyloxy)benzoic acid?
The IUPAC name of 4-(adamantane-2-carbonyloxy)benzoic acid (CID 90679188) is 4-(adamantane-2-carbonyloxy)benzoic acid.
What is the SMILES notation for 4-(adamantane-2-carbonyloxy)benzoic acid?
The canonical SMILES for 4-(adamantane-2-carbonyloxy)benzoic acid is O=C(O)c1ccc(OC(=O)C2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 4-(adamantane-2-carbonyloxy)benzoic acid?
The InChIKey is SFDKQTYWVPMPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c19-17(20)12-1-3-15(4-2-12)22-18(21)16-13-6-10-5-11(8-13)9-14(16)7-10/h1-4,10-11,13-14,16H,5-9H2,(H,19,20).
What are the key properties of 4-(adamantane-2-carbonyloxy)benzoic acid?
4-(adamantane-2-carbonyloxy)benzoic acid has a molecular weight of 300.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(adamantane-2-carbonyloxy)benzoic acid is sourced from PubChem (CID 90679188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).